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NCID-ZINC05065124

 MMsINC code: MMs02436570
Type: Neutral
Formula: C19H23NO5
SMILES:   O1C2C3N(C(CC(OC(=O)C(COC(=O)C)c4ccccc4)C3)C12)C
InChI:   InChI=1/C19H23NO5/c1-11(21)23-10-14(12-6-4-3-5-7-12)19(22)24-13-8-15-17-18(25-17)16(9-13)20(15)2/h3-7,13-18H,8-10H2,1-2H3/t13-,14-,15+,16-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.395 g/mol  logS: -3.00876  SlogP: 1.4889  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.089386  Sterimol/B1: 2.56677  Sterimol/B2: 3.81355  Sterimol/B3: 4.04151
  Sterimol/B4: 8.80312  Sterimol/L: 15.6518 
 
 Surface and Volume Properties
  Accessible surface: 613.166  Positive charged surface: 419.711  Negative charged surface: 193.455  Volume: 326.375
  Hydrophobic surface: 529.945  Hydrophilic surface: 83.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02436571
NCID-ZINC05065124